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1-Methyl-2-[2-(4-methylphenyl)vinyl]quinolinium
Cc1ccc(cc1)C=Cc2ccc3ccccc3[n+]2C
InChI=1S/C19H18N/c1-15-7-9-16(10-8-15)11-13-18-14-12-17-5-3-4-6-19(17)20(18)2/h3-14H,1-2H3/q+1
XTKHRLHKUKBTQC-UHFFFAOYSA-N
CSID:2013906, http://www.chemspider.com/Chemical-Structure.2013906.html (accessed 23:12, May 6, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.90 (Adapted Stein & Brown method) Melting Pt (deg C): 142.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.84E-007 (Modified Grain method) Subcooled liquid VP: 1.05E-005 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.2454 log Kow used: 5.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.446 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.72E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.549E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.77 (KowWin est) Log Kaw used: -4.818 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.588 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6783 Biowin2 (Non-Linear Model) : 0.4722 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5490 (weeks-months) Biowin4 (Primary Survey Model) : 3.4036 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0740 Biowin6 (MITI Non-Linear Model): 0.0321 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7166 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0014 Pa (1.05E-005 mm Hg) Log Koa (Koawin est ): 10.588 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00214 Octanol/air (Koa) model: 0.00951 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0718 Mackay model : 0.146 Octanol/air (Koa) model: 0.432 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.3635 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 79.9635 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.774 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.605 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.109 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.322E+005 Log Koc: 5.801 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.742 (BCF = 5517) log Kow used: 5.77 (estimated) Volatilization from Water: Henry LC: 3.72E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2541 hours (105.9 days) Half-Life from Model Lake : 2.786E+004 hours (1161 days) Removal In Wastewater Treatment: Total removal: 90.87 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.11 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0284 1.35 1000 Water 5.29 900 1000 Soil 39.9 1.8e+003 1000 Sediment 54.8 8.1e+003 0 Persistence Time: 2.2e+003 hr
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